Mrv1909 12141922322D          

 42 43  0  0  0  0            999 V2000
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   -3.2294    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6786   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -1.4756    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7963    0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.9600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    2.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    2.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -0.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -0.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.6272    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.8490    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.8206    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075   -0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -3.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -3.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  2  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  2  0  0  0  0
 38 42  1  0  0  0  0
  7 10  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13755

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NC)=C2I)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

> <INCHI_KEY>
SMQYOVYWPWASGU-UHFFFAOYSA-N

> <FORMULA>
C24H20I6N4O8

> <MOLECULAR_WEIGHT>
1253.871

> <EXACT_MASS>
1253.55493

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0000286871541846

> <JCHEM_AVERAGE_POLARIZABILITY>
82.30390382610636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl}pentanamido)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
6.396723563999999

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.433444675700936

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8315183234914487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3795033668678396

> <JCHEM_POLAR_SURFACE_AREA>
190.99999999999997

> <JCHEM_REFRACTIVITY>
211.93120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iocarmic acid

> <SYNONYMS>
Acido iocarmico; Acidum iocarmicum; Iocarmic acid

> <INTERNATIONAL_BRANDS>
Dimeray

> <SALTS>
Iocarmate meglumine

$$$$